Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 6Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 57583
- Core Entity Id
- 100594
- Source Entity Count
- 1
- Preferred Name
- (+)-4''-o-methylcurine
- Name En
- Pubchem Id
- 162885512
- Smiles Canonical
- COc1ccc2cc1Oc1cc3c(cc1OC)CCN(C)[C@@H]3Cc1ccc(cc1)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3
- Molecular Formula
- C37H40N2O6
- Molecular Weight
- 608.2900
- Inchikey
- MYHQIVSWYXBWOC-WDYNHAJCSA-N
- Inchi
- InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)40)13-15-39(2)29(35)17-23-8-11-30(41-3)32(18-23)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.3000
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 72.9000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-4''-O-Methylcurine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-4''-o-methylcurine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
锡生藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI SHENG TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common CissampeIos
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
锡生藤XI SHENG TENGCommon CissampeIos
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010777
Tcmbank
TCMBANKIN056564TCMBANKIN061349
Etcm Ingredient
(+)-4''-O-Methylcurine
Itcmdb Generated
ITX-INGREDIENT-1DB2137CB08CITX-INGREDIENT-71053F981A13
Attributes
Merged source attributes and domain-specific metadata.
Smiles
C1([H])([H])C([H])([H])c2c(c(Oc3c([H])c([H])c(C([H])([H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])C4([H])[H])c(c([H])c5Oc(c(OC([H])([H])[H])c([H])c6[H])c([H])c6C7([H])[H])c4c([H])c5OC([H])([H])[H])c([H]
)c3[H])c(O[H])c(OC([H])([H])[H])c2[H])[C@@]7([H])N1C([H])([H])[H]CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5O)OC)C)OC
Tcm Name
锡生藤
Tcm Name2
XI SHENG TENG
Mol2 Path
/TCM_database/2003_3d_all/5574.mol2
Reference
6
Tcm Name En
Common CissampeIos
Molecular Weight
608.290
Molecular Formula
C37H40N2O6
Molecular Formula
C37H40N2O6
Fda Maximum Daily Dose (Fdamdd)
0.993
Quantitative Estimate Of Drug Likeness（Qed）
0.271